1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 404249
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc(no1)C)CC)c1ccncc1
• Canonical SMILES: CCC(c1onc(n1)C)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H18N8O/c1-4-13(17-20-10(2)24-26-17)21-15-12-9-19-25(3)16(12)23-14(22-15)11-5-7-18-8-6-11/h5-9,13H,4H2,1-3H3,(H,21,22,23)
• InChIKey: OJKBFZXAFIFXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.686472
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3844287
• LogD (pH = 7.4): 2.386496
• Log P: 2.3865225
• 摩尔折射率: 119.8655 cm^3
• 极化性: 36.4712 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5